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(E) -Ceftibuten Dihydrate

CAT: 1596-AR-C05617-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C05617-02Size:25 Units
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CAS Number
1428117-81-0
Synonyms
(6R,7R) -7- ((E) -2- (2-aminothiazol-4-yl) -4-carboxybut-2-enamido) -8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate
Molecular Formula
C15H14N4O6S2 : 2 (H2O)
Molecular Weight
410.4 : 2 (18.0)
API Name
Ceftibuten

Chemical Information

trans-Ceftibuten
CAS Number1428117-81-0
PubChem CID6398762
IUPAC Name(6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC15H14N4O6S2
Molecular Weight410.4
XLogP-0.3
Topological Polar Surface Area216
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity755
SMILES
C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C/CC(=O)O)/C3=CSC(=N3)N)C(=O)O
InChI
InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1+/t10-,13-/m1/s1
InChIKey
UNJFKXSSGBWRBZ-VTSZRNMSSA-N
Chemical Structure
2D Structure
2D structure of trans-Ceftibuten
CAS: 1428117-81-0
CID: 6398762
Formula: C15H14N4O6S2
MW: 410.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.4
XLogP3-0.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass410.03547653
Monoisotopic Mass410.03547653
Topological Polar Surface Area216 Ų
Heavy Atom Count27
Formal Charge0
Complexity755
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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